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Structural and energetic properties of domains in PbTiO 3/ SrTiO 3 superlattices from first principles

Abstract: We report first-principles calculations, within the density functional theory, on the structural and energetic properties of 180? stripe domains in (PbTiO3)n/(SrTiO3)n superlattices. For the explored periodicities (n=3 and 6), we find that the polydomain structures compete in energy with the monodomain phases. Our results suggest the progressive transition, as a function of n, from a strong to a weak electrostatic coupling regime between the SrTiO3 and PbTiO3 layers. Structurally, they display continuous rotation of polarization connecting 180? domains. A large offset between [100] atomic rows across the domain wall and huge strain gradients are observed. The domain wall energy is very isotropic, depending very weakly on the stripe orientation.

Otras publicaciones de la misma revista o congreso con autores/as de la Universidad de Cantabria

 Autoría: Aguado-Puente P., Junquera J.,

 Fuente: Physical Review B - Condensed Matter and Materials Physics, 2012, 85, 184105

Editorial: American Physical Society

 Año de publicación: 2012

Nº de páginas: 8

Tipo de publicación: Artículo de Revista

 DOI: 10.1103/PhysRevB.85.184105

ISSN: 1098-0121,1550-235X,2469-9950,2469-9969

 Proyecto español: FIS2009-12721-C04-02

Url de la publicación: https://doi.org/10.1103/PhysRevB.85.184105